(1E)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate

C26H27N5O6S — CID 53294644

IUPAC(1E)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCOc1cc(OC)c(OC)cc1/C=C1/N=C(SC/C([O-])=N\c2c[n+](C(C)C)no2)N(c2ccccc2)C1=O
InChIInChI=1S/C26H27N5O6S/c1-16(2)30-14-24(37-29-30)28-23(32)15-38-26-27-19(25(33)31(26)18-9-7-6-8-10-18)11-17-12-21(35-4)22(36-5)13-20(17)34-3/h6-14,16H,15H2,1-5H3/b19-11+
InChIKeyJQLYTHDPOXRPTH-YBFXNURJSA-N
MW537.60 g/mol
LogP3.14
Rot. Bonds9

About (1E)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate

(1E)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53294644) has the molecular formula C26H27N5O6S and a molecular weight of 537.60 g/mol. Its IUPAC name is (1E)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

Compound Name(1E)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53294644
Molecular FormulaC26H27N5O6S
Molecular Weight537.60 g/mol
Exact Mass537.17
IUPAC Name(1E)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCOc1cc(OC)c(OC)cc1/C=C1/N=C(SC/C([O-])=N\c2c[n+](C(C)C)no2)N(c2ccccc2)C1=O
InChIInChI=1S/C26H27N5O6S/c1-16(2)30-14-24(37-29-30)28-23(32)15-38-26-27-19(25(33)31(26)18-9-7-6-8-10-18)11-17-12-21(35-4)22(36-5)13-20(17)34-3/h6-14,16H,15H2,1-5H3/b19-11+
InChIKeyJQLYTHDPOXRPTH-YBFXNURJSA-N
XLogP3.14
TPSA125.69 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1E)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate (CID 53294644) is (1E)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate.
What is the SMILES notation for (1E)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate is COc1cc(OC)c(OC)cc1/C=C1/N=C(SC/C([O-])=N\c2c[n+](C(C)C)no2)N(c2ccccc2)C1=O.
What is the InChIKey of (1E)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is JQLYTHDPOXRPTH-YBFXNURJSA-N. The full InChI is InChI=1S/C26H27N5O6S/c1-16(2)30-14-24(37-29-30)28-23(32)15-38-26-27-19(25(33)31(26)18-9-7-6-8-10-18)11-17-12-21(35-4)22(36-5)13-20(17)34-3/h6-14,16H,15H2,1-5H3/b19-11+.
What are the key properties of (1E)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 537.60 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53294644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).